LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Coarse-Grained SPC/E Water

variable T   equal 300.0
variable rc  equal   9.0
variable rcD equal  10.0

units            real
boundary     p p p
atom_style   atomic
dimension    3
newton       on
comm_modify  vel yes

read_data    cg_spce.data
Reading data file ...
  orthogonal box = (0 0 0) to (40.31 40.31 40.31)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  2180 atoms
  read_data CPU = 0.003 seconds

pair_style       hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 300 9 385262

pair_coeff   1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff   1 1 table cg_spce_table.pot VOTCA 9
WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
pair_coeff   1 1 dpd/tstat 10.0 ${rcD}
pair_coeff   1 1 dpd/tstat 10.0 10

timestep    1.0
run_style   verlet

velocity all create ${T} 68768932
velocity all create 300 68768932

thermo_style custom step time temp press
thermo       100

fix 1 all    nve

run          1000
  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair dpd/tstat, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes
   Step          Time           Temp          Press     
         0   0              300            7459.7935    
       100   100            309.27219      6997.2438    
       200   200            311.23318      9940.3922    
       300   300            300.14145      7970.3486    
       400   400            293.17924      8390.7272    
       500   500            285.9647       7304.1147    
       600   600            291.15512      6605.1675    
       700   700            294.54557      7708.3815    
       800   800            288.72442      8641.2675    
       900   900            294.83288      7145.1684    
      1000   1000           291.12446      8525.4556    
Loop time of 10.1894 on 1 procs for 1000 steps with 2180 atoms

Performance: 8.479 ns/day, 2.830 hours/ns, 98.141 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.02      | 10.02      | 10.02      |   0.0 | 98.34
Neigh   | 0.087623   | 0.087623   | 0.087623   |   0.0 |  0.86
Comm    | 0.055526   | 0.055526   | 0.055526   |   0.0 |  0.54
Output  | 0.00026505 | 0.00026505 | 0.00026505 |   0.0 |  0.00
Modify  | 0.013958   | 0.013958   | 0.013958   |   0.0 |  0.14
Other   |            | 0.01163    |            |       |  0.11

Nlocal:           2180 ave        2180 max        2180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6741 ave        6741 max        6741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         261567 ave      261567 max      261567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 261567
Ave neighs/atom = 119.98486
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:10
